methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C23H22BrNO5S2 — CID 19198658

About methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198658) has the molecular formula C23H22BrNO5S2 and a molecular weight of 536.47 g/mol. Its IUPAC name is methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 19198658
• Molecular Formula: C23H22BrNO5S2
• Molecular Weight: 536.47 g/mol
• Exact Mass: 535.01
• IUPAC Name: methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(CCC(=O)OC)C2=O)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C23H22BrNO5S2/c1-3-29-19-12-15(7-8-18(19)30-14-16-5-4-6-17(24)11-16)13-20-22(27)25(23(31)32-20)10-9-21(26)28-2/h4-8,11-13H,3,9-10,14H2,1-2H3/b20-13+
• InChIKey: VOHRWZSHILPNIJ-DEDYPNTBSA-N
• XLogP: 5.19
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198658) is methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(/C=C2/SC(=S)N(CCC(=O)OC)C2=O)ccc1OCc1cccc(Br)c1.

What is the InChIKey of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is VOHRWZSHILPNIJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H22BrNO5S2/c1-3-29-19-12-15(7-8-18(19)30-14-16-5-4-6-17(24)11-16)13-20-22(27)25(23(31)32-20)10-9-21(26)28-2/h4-8,11-13H,3,9-10,14H2,1-2H3/b20-13+.

What are the key properties of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 536.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).